4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide

C14H17N5O2S — CID 17283559

IUPAC4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=S)Nc2cn(C)nc2C(N)=O)cc1
InChIInChI=1S/C14H17N5O2S/c1-3-21-10-6-4-9(5-7-10)16-14(22)17-11-8-19(2)18-12(11)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H2,16,17,22)
InChIKeyRXMNZQATPSSONG-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.73
Rot. Bonds5

About 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide

4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide (PubChem CID 17283559) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide
PubChem CID17283559
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide
SMILESCCOc1ccc(NC(=S)Nc2cn(C)nc2C(N)=O)cc1
InChIInChI=1S/C14H17N5O2S/c1-3-21-10-6-4-9(5-7-10)16-14(22)17-11-8-19(2)18-12(11)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H2,16,17,22)
InChIKeyRXMNZQATPSSONG-UHFFFAOYSA-N
XLogP1.73
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)thiourea
CID 4776356
4-bromo-N-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 659584
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-methyl-4-(2-methylpropylcarbamothioylamino)pyrazole-3-carboxamide
CID 17278947
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxybenzamide
CID 19346026
4-amino-1-methyl-N-(4-propoxyphenyl)pyrazole-3-carboxamide
CID 65353904
2-(2-amino-2-sulfanylideneethyl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 39159101

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide (CID 17283559) is 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide is CCOc1ccc(NC(=S)Nc2cn(C)nc2C(N)=O)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is RXMNZQATPSSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-3-21-10-6-4-9(5-7-10)16-14(22)17-11-8-19(2)18-12(11)13(15)20/h4-8H,3H2,1-2H3,(H2,15,20)(H2,16,17,22).
What are the key properties of 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide?
4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)carbamothioylamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 17283559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).